(3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one

C12H9F3N2O3S2 — CID 134954003

IUPAC(3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one
SMILESO=C(C[C@@](C[N+](=O)[O-])(c1cccs1)C(F)(F)F)c1nccs1
InChIInChI=1S/C12H9F3N2O3S2/c13-12(14,15)11(7-17(19)20,9-2-1-4-21-9)6-8(18)10-16-3-5-22-10/h1-5H,6-7H2/t11-/m1/s1
InChIKeyXCXBSZJYQRKJRU-LLVKDONJSA-N
MW350.34 g/mol
LogP3.55
Rot. Bonds6

About (3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one

(3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one (PubChem CID 134954003) has the molecular formula C12H9F3N2O3S2 and a molecular weight of 350.34 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one
PubChem CID134954003
Molecular FormulaC12H9F3N2O3S2
Molecular Weight350.34 g/mol
Exact Mass350.00
IUPAC Name(3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one
SMILESO=C(C[C@@](C[N+](=O)[O-])(c1cccs1)C(F)(F)F)c1nccs1
InChIInChI=1S/C12H9F3N2O3S2/c13-12(14,15)11(7-17(19)20,9-2-1-4-21-9)6-8(18)10-16-3-5-22-10/h1-5H,6-7H2/t11-/m1/s1
InChIKeyXCXBSZJYQRKJRU-LLVKDONJSA-N
XLogP3.55
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one (CID 134954003) is (3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one is O=C(C[C@@](C[N+](=O)[O-])(c1cccs1)C(F)(F)F)c1nccs1.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one?
The InChIKey is XCXBSZJYQRKJRU-LLVKDONJSA-N. The full InChI is InChI=1S/C12H9F3N2O3S2/c13-12(14,15)11(7-17(19)20,9-2-1-4-21-9)6-8(18)10-16-3-5-22-10/h1-5H,6-7H2/t11-/m1/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one?
(3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one has a molecular weight of 350.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-(nitromethyl)-1-(1,3-thiazol-2-yl)-3-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 134954003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).